N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide

C22H30ClN3O4S2 — CID 90200830

IUPACN-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C22H30ClN3O4S2/c1-18(2)16-26(17-19-6-4-5-7-22(19)23)32(29,30)21-10-8-20(9-11-21)24-12-14-25(15-13-24)31(3,27)28/h4-11,18H,12-17H2,1-3H3
InChIKeyZLXCJDDJVVKBSF-UHFFFAOYSA-N
MW500.09 g/mol
LogP3.27
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide

N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide (PubChem CID 90200830) has the molecular formula C22H30ClN3O4S2 and a molecular weight of 500.09 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
PubChem CID90200830
Molecular FormulaC22H30ClN3O4S2
Molecular Weight500.09 g/mol
Exact Mass499.14
IUPAC NameN-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C22H30ClN3O4S2/c1-18(2)16-26(17-19-6-4-5-7-22(19)23)32(29,30)21-10-8-20(9-11-21)24-12-14-25(15-13-24)31(3,27)28/h4-11,18H,12-17H2,1-3H3
InChIKeyZLXCJDDJVVKBSF-UHFFFAOYSA-N
XLogP3.27
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.09
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide (CID 90200830) is N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide is CC(C)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is ZLXCJDDJVVKBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4S2/c1-18(2)16-26(17-19-6-4-5-7-22(19)23)32(29,30)21-10-8-20(9-11-21)24-12-14-25(15-13-24)31(3,27)28/h4-11,18H,12-17H2,1-3H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 500.09 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 90200830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).